751
  -OEChem-06042102293D

 12 11  0     1  0  0  0  0  0999 V2000
   -0.7091    1.5701    0.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0735   -0.7647   -0.0526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9191   -0.8174    0.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    0.4521   -0.4173 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3224    0.3612    0.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -0.8014   -0.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236    0.5586   -1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    0.2469    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269    1.2662    0.2566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3380   -1.7367   -0.5855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275    1.4861    0.9994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700   -0.6413   -0.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
751

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
5
4
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.06
11 0.4
12 0.4
2 -0.68
3 -0.57
4 0.34
5 0.28
6 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
000002EF00000002

> <PUBCHEM_MMFF94_ENERGY>
1.8918

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.379

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 10015597115613611454
16714656 1 18337677425113237294
20096714 4 17979910506453522212
21040471 1 17905885873160055380
24536 1 18265594551240754868
29004967 10 18190460652179673162
5943 1 11115967715426865757

> <PUBCHEM_SHAPE_MULTIPOLES>
105.87
2.21
1.27
0.65
0.3
0.38
-0.02
-0.8
0.24
-0.2
0
0.01
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
189.884

> <PUBCHEM_SHAPE_VOLUME>
68.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
